N-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazol-4-yl)formamido]ethyl}acetamide

• ChemBase ID: 410406
• Molecular Formular: C23H24N6O2
• Molecular Mass: 416.47566
• Monoisotopic Mass: 416.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCNC(=O)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CC(=O)NCCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C23H24N6O2/c1-14(30)24-10-11-25-22(31)19-13-27-29(21(19)16-7-8-16)23-26-12-17-9-6-15-4-2-3-5-18(15)20(17)28-23/h2-5,12-13,16H,6-11H2,1H3,(H,24,30)(H,25,31)
• InChIKey: IEPXHFSCFINMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazol-4-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazol-4-yl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1300354
• LogD (pH = 7.4): 2.1300418
• Log P: 2.1300423
• Molar Refractivity: 117.7862 cm^3
• Polarizability: 44.831947 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -5.57
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6